Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T79326 Target Info
Target Name Ketohexokinase (KHK)
Synonyms Hepatic fructokinase
Target Type Literature-reported Target
Gene Name KHK
Biochemical Class Kinase
UniProt ID
KHK_HUMAN
Ligand General Information  Top
Ligand Name AMP-PNP Ligand Info
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
InChI 1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKey PVKSNHVPLWYQGJ-KQYNXXCUSA-N
PubChem Compound ID 33113
Drug Binding Sites of Target  Top
PDB ID: 2HW1      Crystal structure of human ketohexokinase complexed to different sugar molecules
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
EKQILCVGLV
12
VLDVISLVDK
22
YPKEDSEIRC
32
LSQRWQRGGN
42
ASNSCTVLSL
52

LGAPCAFMGS
62
MAPGHVADFV
72
LDDLRRYSVD
82
LRYTVFQTTG
92
SVPIATVIIN
102

EASGSRTILY
112
YDRSLPDVSA
122
TDFEKVDLTQ
132
FKWIHIEGRN
142
ASEQVKMLQR
152

IDAHNTRQPP
162
EQKIRVSVEV
172
EKPREELFQL
182
FGYGDVVFVS
192
KDVAKHLGFQ
202

SAEEALRGLY
212
GRVRKGAVLV
222
CAWAEEGADA
232
LGPDGKLLHS
242
DAFPPPRVVD
252

TLGAGDTFNA
262
SVIFSLSQGR
272
SVQEALRFGC
282
QVAGKKCGLQ
292
GFDGIV
Residue
Distance (Å)
ARG108
2.875
ILE110
4.860
GLU173
4.556
ALA224
3.317
TRP225
3.824
ALA226
3.259
GLU227
3.961
GLY229
3.236
ALA230
3.956
ALA244
3.903
PHE245
4.483
PRO246
3.539
PRO247
4.528
Residue
Distance (Å)
VAL250
4.438
THR253
3.551
LEU254
3.707
GLY255
2.751
ALA256
3.616
GLY257
3.000
ASP258
3.304
PHE260
3.827
CYS282
3.266
ALA285
3.329
GLY286
4.395
CYS289
4.190
PDB ID: 3NBV      X-ray Structure of Ketohexokinase in complex with AMP-PNP and fructose
Method X-ray diffraction Resolution 2.30 Å Mutation No [2]
PDB Sequence
GSQILCVGLV
12
VLDVISLVDK
22
YPKEDSEIRC
32
LSQRWQRGGN
42
ASNSCTVLSL
52

LGAPCAFMGS
62
MAPGHVADFL
72
VADFRRRGVD
82
VSQVAWQSKG
92
DTPSSCCIIN
102

NSNGNRTIVL
112
HDTSLPDVSA
122
TDFEKVDLTQ
132
FKWIHIEGRN
142
ASEQVKMLQR
152

IDAHNTRQPP
162
EQKIRVSVEV
172
EKPREELFQL
182
FGYGDVVFVS
192
KDVAKHLGFQ
202

SAEEALRGLY
212
GRVRKGAVLV
222
CAWAEEGADA
232
LGPDGKLLHS
242
DAFPPPRVVD
252

TLGAGDTFNA
262
SVIFSLSQGR
272
SVQEALRFGC
282
QVAGKKCGLQ
292
GFDGIV
Residue
Distance (Å)
ARG108
2.262
GLU173
3.893
ALA224
3.235
TRP225
3.615
ALA226
3.315
GLU227
4.010
GLY229
2.723
ALA230
4.089
ALA244
3.959
PHE245
4.418
PRO246
3.613
PRO247
4.510
VAL250
4.166
Residue
Distance (Å)
THR253
3.008
LEU254
3.592
GLY255
2.449
ALA256
3.491
GLY257
2.794
ASP258
4.499
PHE260
3.990
GLY281
4.578
CYS282
3.443
ALA285
3.376
GLY286
3.968
CYS289
3.792
References  Top
REF 1 Structures of alternatively spliced isoforms of human ketohexokinase. Acta Crystallogr D Biol Crystallogr. 2009 Mar;65(Pt 3):201-11.
REF 2 Electron density guided fragment-based lead discovery of ketohexokinase inhibitors. J Med Chem. 2010 Nov 25;53(22):7979-91.

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